3-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

C22H26N6O2S — CID 3199013

IUPAC3-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1CN(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O
InChIInChI=1S/C22H26N6O2S/c1-15-9-16(2)19-11-17(22(29)23-20(19)10-15)12-27(13-18-5-4-8-31-18)14-21-24-25-26-28(21)6-7-30-3/h4-5,8-11H,6-7,12-14H2,1-3H3,(H,23,29)
InChIKeyZZOBZFBFPCJRKY-UHFFFAOYSA-N
MW438.56 g/mol
LogP3.04
Rot. Bonds9

About 3-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 3199013) has the molecular formula C22H26N6O2S and a molecular weight of 438.56 g/mol. Its IUPAC name is 3-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
PubChem CID3199013
Molecular FormulaC22H26N6O2S
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Name3-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1CN(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O
InChIInChI=1S/C22H26N6O2S/c1-15-9-16(2)19-11-17(22(29)23-20(19)10-15)12-27(13-18-5-4-8-31-18)14-21-24-25-26-28(21)6-7-30-3/h4-5,8-11H,6-7,12-14H2,1-3H3,(H,23,29)
InChIKeyZZOBZFBFPCJRKY-UHFFFAOYSA-N
XLogP3.04
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1463988
5,7-dimethyl-3-[[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 1171425
6-methoxy-3-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 3199032
3-[[benzyl-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1463855
3-[[1-(1-benzyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3199887
3-[[benzyl-[[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1171412
6-methoxy-3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 1171660
3-[[[1-[1-(2-methoxyethyl)tetrazol-5-yl]-2-methylpropyl]-(thiophen-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3203055
3-[[(4-methoxyphenyl)methyl-[[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1171417
cyclohexyl-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-[[1-(2-methoxyethyl)tetrazol-5-yl]methyl]azanium
CID 7382647
3-[[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl-(2-phenylethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1171457
7-methoxy-3-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-[(4-methylphenyl)methyl]amino]methyl]-1H-quinolin-2-one
CID 3199047

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 3199013) is 3-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is COCCn1nnnc1CN(Cc1cccs1)Cc1cc2c(C)cc(C)cc2[nH]c1=O.
What is the InChIKey of 3-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The InChIKey is ZZOBZFBFPCJRKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2S/c1-15-9-16(2)19-11-17(22(29)23-20(19)10-15)12-27(13-18-5-4-8-31-18)14-21-24-25-26-28(21)6-7-30-3/h4-5,8-11H,6-7,12-14H2,1-3H3,(H,23,29).
What are the key properties of 3-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
3-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 438.56 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(2-methoxyethyl)tetrazol-5-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3199013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).